3,4-dimethoxy-2-methyl-1H-imidazol-3-ium

C6H11N2O2+ — CID 91083421

IUPAC3,4-dimethoxy-2-methyl-1H-imidazol-3-ium
SMILESCOc1c[nH]c(C)[n+]1OC
InChIInChI=1S/C6H10N2O2/c1-5-7-4-6(9-2)8(5)10-3/h4H,1-3H3/p+1
InChIKeyQCNPHXLGZXDJRN-UHFFFAOYSA-O
MW143.17 g/mol
LogP-0.32
Rot. Bonds2

About 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium

3,4-dimethoxy-2-methyl-1H-imidazol-3-ium (PubChem CID 91083421) has the molecular formula C6H11N2O2+ and a molecular weight of 143.17 g/mol. Its IUPAC name is 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3,4-dimethoxy-2-methyl-1H-imidazol-3-ium
PubChem CID91083421
Molecular FormulaC6H11N2O2+
Molecular Weight143.17 g/mol
Exact Mass143.08
IUPAC Name3,4-dimethoxy-2-methyl-1H-imidazol-3-ium
SMILESCOc1c[nH]c(C)[n+]1OC
InChIInChI=1S/C6H10N2O2/c1-5-7-4-6(9-2)8(5)10-3/h4H,1-3H3/p+1
InChIKeyQCNPHXLGZXDJRN-UHFFFAOYSA-O
XLogP-0.32
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium?
The IUPAC name of 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium (CID 91083421) is 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium?
The canonical SMILES for 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium is COc1c[nH]c(C)[n+]1OC.
What is the InChIKey of 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium?
The InChIKey is QCNPHXLGZXDJRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2O2/c1-5-7-4-6(9-2)8(5)10-3/h4H,1-3H3/p+1.
What are the key properties of 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium?
3,4-dimethoxy-2-methyl-1H-imidazol-3-ium has a molecular weight of 143.17 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 91083421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).